(5E)-5-[(2-nitrophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37374
• Molecular Formular: C10H6N2O3S2
• Molecular Mass: 266.29624
• Monoisotopic Mass: 265.98198406
• SMILES: C\1(=C/c2c(cccc2)[N+](=O)[O-])/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])/S1
• InChI: InChI=1S/C10H6N2O3S2/c13-9-8(17-10(16)11-9)5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H,11,13,16)/b8-5+
• InChIKey: CTTRUEBEEFZQBL-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(2-nitrophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(2-nitrophenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-2-Mercapto-5-(2-nitrobenzylidene)-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 6308-22-1
• MDL Number: MFCD04969015
• PubChem SID: 161000681
• PubChem CID: 1380748

CALCULATED PROPERTIES

• Acid pKa: 5.595597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4600904
• LogD (pH = 7.4): 1.6162591
• Log P: 2.6709583
• Molar Refractivity: 68.9902 cm^3
• Polarizability: 25.698168 Å^3
• Polar Surface Area: 72.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false